1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea

C26H24ClF4N7O5S — CID 20850926

About 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea

1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea (PubChem CID 20850926) has the molecular formula C26H24ClF4N7O5S and a molecular weight of 658.03 g/mol. Its IUPAC name is 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea.

Molecular Properties

• Compound Name: 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea
• PubChem CID: 20850926
• Molecular Formula: C26H24ClF4N7O5S
• Molecular Weight: 658.03 g/mol
• Exact Mass: 657.12
• IUPAC Name: 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea
• SMILES: NC(=O)N(NC(=O)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1
• InChI: InChI=1S/C26H24ClF4N7O5S/c27-21-12-16(26(29,30)31)14-34-23(21)33-10-11-37(44(41,42)20-8-6-17(28)7-9-20)15-19-13-22(36-43-19)24(39)35-38(25(32)40)18-4-2-1-3-5-18/h1-9,12,14,19H,10-11,13,15H2,(H2,32,40)(H,33,34)(H,35,39)
• InChIKey: NISVQWBRBGVQST-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 159.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.03
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea?

The IUPAC name of 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea (CID 20850926) is 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea.

What is the SMILES notation for 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea?

The canonical SMILES for 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea is NC(=O)N(NC(=O)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1.

What is the InChIKey of 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea?

The InChIKey is NISVQWBRBGVQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF4N7O5S/c27-21-12-16(26(29,30)31)14-34-23(21)33-10-11-37(44(41,42)20-8-6-17(28)7-9-20)15-19-13-22(36-43-19)24(39)35-38(25(32)40)18-4-2-1-3-5-18/h1-9,12,14,19H,10-11,13,15H2,(H2,32,40)(H,33,34)(H,35,39).

What are the key properties of 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea?

1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea has a molecular weight of 658.03 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl-(4-fluorophenyl)sulfonylamino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-1-phenylurea is sourced from PubChem (CID 20850926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).